Nanomagnetism in Transition Metal Doped Si Nanocrystals

Christian Panse (), Roman Leitsmann () and Friedhelm Bechstedt
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Christian Panse: Friedrich-Schiller-Universität Jena, Institut für Festkörpertheorie und -optik
Roman Leitsmann: GWT-TUD GmbH, Abteilung Material Calculations
Friedhelm Bechstedt: Friedrich-Schiller-Universität Jena, Institut für Festkörpertheorie und -optik

A chapter in High Performance Computing in Science and Engineering, Garching/Munich 2009, 2010, pp 541-552 from Springer

Abstract: Abstract We study the influence of transition-metal doping on silicon nanocrystals by means of ab-initio first-principles calculations and a supercell approach. As transition-metals Manganese and Iron are investigated on either substitutional or interstitial doping sites. For description of the localized d-levels we use the GGA+U approach with an Hubbard-like Coulomb repulsion of about 3 eV. We focus on the energetic stability of the different doping sites and on electronic and magnetic properties of the most stable configurations. We found multiple energy-minima for the doping site right beneath the surface, induced by some deformation processes. In addition, a self-purification effect, which hampers an incorporation of transition-metal atoms in small nanocrystals, is observed.

Keywords: Total Magnetic Moment; Silicon Nanocrystals; Transition Metal Dope; Doping Site; Doping Position (search for similar items in EconPapers)
Date: 2010
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-642-13872-0_45

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DOI: 10.1007/978-3-642-13872-0_45

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